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Macrosporusone E

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 535cedc0-143f-49a2-aedb-f517bb04cf12
Taxonomy Benzenoids > Dibenzocycloheptenes
IUPAC Name (1S,14R,24S)-5,7,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaene-3,9,15,21-tetrone
SMILES (Canonical) CC1=CC(=C2C3=C1C(=O)C4C(C3(COC2=O)C5=C4C6=C7C(=C(OC(=C7C5=O)O)O)C(=O)C=C6C)O)O
SMILES (Isomeric) CC1=CC(=C2C3=C1C(=O)[C@H]4[C@@H]([C@]3(COC2=O)C5=C4C6=C7C(=C(OC(=C7C5=O)O)O)C(=O)C=C6C)O)O
InChI InChI=1S/C26H16O10/c1-6-3-8(27)12-14-10(6)15-16-20(29)11-7(2)4-9(28)13-18(11)26(22(16)31,5-35-23(13)32)19(15)21(30)17(14)25(34)36-24(12)33/h3-4,16,22,28,31,33-34H,5H2,1-2H3/t16-,22-,26-/m0/s1
InChI Key QBGGFAGKJXBHQR-YZKRRQQXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H16O10
Molecular Weight 488.40 g/mol
Exact Mass 488.07434670 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 0

Synonyms

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(1S,14R,24S)-5,7,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaene-3,9,15,21-tetrone
(1S,14R,24S)-5,7,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo(12.9.1.11,16.14,8.02,13.012,26.020,25)hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaene-3,9,15,21-tetrone
RefChem:155032
CHEMBL5598477
CHEBI:210936

2D Structure

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2D Structure of Macrosporusone E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9223 92.23%
Caco-2 - 0.7246 72.46%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7363 73.63%
OATP2B1 inhibitior + 0.5768 57.68%
OATP1B1 inhibitior + 0.9120 91.20%
OATP1B3 inhibitior + 0.8960 89.60%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5501 55.01%
P-glycoprotein inhibitior - 0.5603 56.03%
P-glycoprotein substrate - 0.5146 51.46%
CYP3A4 substrate + 0.6166 61.66%
CYP2C9 substrate + 0.8233 82.33%
CYP2D6 substrate - 0.8631 86.31%
CYP3A4 inhibition - 0.8338 83.38%
CYP2C9 inhibition - 0.6226 62.26%
CYP2C19 inhibition - 0.6945 69.45%
CYP2D6 inhibition - 0.9293 92.93%
CYP1A2 inhibition - 0.8143 81.43%
CYP2C8 inhibition + 0.5536 55.36%
CYP inhibitory promiscuity - 0.8881 88.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6978 69.78%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.6778 67.78%
Skin irritation - 0.7501 75.01%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5795 57.95%
Micronuclear + 0.7474 74.74%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8638 86.38%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.7867 78.67%
Acute Oral Toxicity (c) III 0.4252 42.52%
Estrogen receptor binding + 0.7563 75.63%
Androgen receptor binding + 0.6975 69.75%
Thyroid receptor binding - 0.5548 55.48%
Glucocorticoid receptor binding + 0.8016 80.16%
Aromatase binding + 0.5717 57.17%
PPAR gamma + 0.6693 66.93%
Honey bee toxicity - 0.8324 83.24%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9425 94.25%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.21% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.90% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.22% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.90% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.84% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.94% 93.99%
CHEMBL1937 Q92769 Histone deacetylase 2 90.20% 94.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.52% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.85% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.59% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.13% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.70% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.36% 96.21%
CHEMBL4530 P00488 Coagulation factor XIII 83.97% 96.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.11% 93.65%
CHEMBL3401 O75469 Pregnane X receptor 82.81% 94.73%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.13% 93.40%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.08% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.49% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 80.45% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.37% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.08% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.07% 93.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 146683385
LOTUS LTS0167224
wikiData Q105217777